GENERAL INFO

Title: 000239077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -765.383281749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1729 0.0190 -0.4958 0.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2209 -96.4284 -98.9378 5.9428 7.1437 -4.1853

JOB |

Energies

Energy Value Units
SCF Done: -765.383275504 Eh
Zero-point correction 0.222806 Eh
Thermal correction to Energy 0.237543 Eh
Thermal correction to Enthalpy 0.238487 Eh
Thermal correction to Gibbs Free Energy 0.177103 Eh
Sum of electronic and zero-point Energies -765.160470 Eh
Sum of electronic and thermal Energies -765.145732 Eh
Sum of electronic and thermal Enthalpies -765.144788 Eh
Sum of electronic and thermal Free Energies -765.206172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1651 -0.0432 -0.4972 0.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3950 -97.6101 -97.5860 6.7973 6.4556 -4.2610

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